2021-03-02 13:03:46 +01:00
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{
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"metadata": {
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"code_num" : [ "int" , [ ] ]
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, "code" : [ "char", [ "metadata.code_num" , "128" ] ]
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, "author_num" : [ "int" , [ ] ]
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, "author" : [ "char", [ "metadata.author_num", "128" ] ]
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, "description_length" : [ "int" , [ ] ]
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, "description" : [ "char", [ "metadata.description_length" ] ]
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},
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"electron": {
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"up_num" : [ "int", [] ],
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"dn_num" : [ "int", [] ]
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},
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"nucleus": {
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"num" : [ "int" , [ ] ]
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, "charge" : [ "float", [ "nucleus.num" ] ]
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, "coord" : [ "float", [ "nucleus.num", "3" ] ]
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, "label" : [ "char" , [ "nucleus.num", "32" ] ]
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, "point_group" : [ "char" , [ "32" ] ]
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},
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"ecp": {
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2021-03-02 16:46:20 +01:00
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"lmax_plus_1" : [ "int" , [ "nucleus.num" ] ]
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, "z_core" : [ "int" , [ "nucleus.num" ] ]
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, "local_n" : [ "int" , [ "nucleus.num" ] ]
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, "num_local_n_max" : [ "int" , [ ] ]
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, "local_exponent" : [ "float", [ "nucleus.num", "ecp.num_local_n_max" ] ]
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, "local_coef" : [ "float", [ "nucleus.num", "ecp.num_local_n_max" ] ]
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, "local_power" : [ "int" , [ "nucleus.num", "ecp.num_local_n_max" ] ]
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, "non_local_n" : [ "int" , [ "nucleus.num" ] ]
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, "num_non_local_n_max": [ "int" , [ ] ]
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, "non_local_exponent" : [ "float", [ "nucleus.num", "ecp.num_non_local_n_max" ] ]
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, "non_local_coef" : [ "float", [ "nucleus.num", "ecp.num_non_local_n_max" ] ]
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, "non_local_power" : [ "int" , [ "nucleus.num", "ecp.num_non_local_n_max" ] ]
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2021-03-02 13:03:46 +01:00
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},
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"basis" : {
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"type" : [ "char" , [ "32" ] ]
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, "shell_num" : [ "int" , [ ] ]
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, "shell_factor" : [ "float", [ "basis.shell_num" ] ]
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, "shell_center" : [ "int" , [ "basis.shell_num" ] ]
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, "shell_ang_mom" : [ "int" , [ "basis.shell_num" ] ]
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, "shell_prim_num" : [ "int" , [ "basis.shell_num" ] ]
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, "prim_index" : [ "int" , [ "basis.shell_num" ] ]
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, "prim_num" : [ "int" , [ ] ]
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, "exponent" : [ "float", [ "basis.prim_num" ] ]
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, "coefficient" : [ "float", [ "basis.prim_num" ] ]
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},
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"ao" : {
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"num" : [ "int" , [ ] ]
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, "cartesian" : [ "int" , [ ] ]
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, "shell" : [ "int" , [ "ao.num" ] ]
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, "normalization" : [ "float", [ "ao.num" ] ]
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},
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"basis_1e_int" : {
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"overlap" : [ "float", [ "ao.num", "ao.num" ] ]
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, "kinetic" : [ "float", [ "ao.num", "ao.num" ] ]
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, "potential" : [ "float", [ "ao.num", "ao.num" ] ]
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, "ecp_local" : [ "float", [ "ao.num", "ao.num" ] ]
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, "ecp_non_local" : [ "float", [ "ao.num", "ao.num" ] ]
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, "core_hamiltonian" : [ "float", [ "ao.num", "ao.num" ] ]
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},
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"basis_2e_int" : {
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"eri" : [ "float sparse", [ "ao.num", "ao.num", "ao.num", "ao.num" ] ]
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},
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"mo" : {
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2021-03-02 16:43:02 +01:00
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"type" : [ "char" , [ "32" ] ]
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, "num" : [ "int" , [ ] ]
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, "coef" : [ "float", [ "basis.shell_num", "mo.num" ] ]
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, "class" : [ "char" , [ "mo.num", "32" ] ]
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, "symmetry" : [ "char" , [ "mo.num", "32" ] ]
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, "occupation" : [ "float", [ "mo.num" ] ]
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2021-03-02 13:03:46 +01:00
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},
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"mo_1e_int" : {
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2021-03-02 16:43:02 +01:00
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"kinetic" : [ "float", [ "mo.num", "mo.num" ] ]
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, "potential" : [ "float", [ "mo.num", "mo.num" ] ]
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, "ecp_local" : [ "float", [ "mo.num", "mo.num" ] ]
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, "ecp_non_local" : [ "float", [ "mo.num", "mo.num" ] ]
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, "core_hamiltonian" : [ "float", [ "mo.num", "mo.num" ] ]
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2021-03-02 13:03:46 +01:00
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},
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"mo_2e_int" : {
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"eri" : [ "float sparse", [ "mo.num", "mo.num", "mo.num", "mo.num" ] ]
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},
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"rdm" : {
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2021-03-02 16:43:02 +01:00
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"one_e" : [ "float", [ "mo.num", "mo.num" ] ]
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, "two_e" : [ "float sparse", [ "mo.num", "mo.num", "mo.num", "mo.num" ] ]
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2021-03-02 13:03:46 +01:00
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}
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}
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